ethyl 2-(1-benzylpiperidin-4-yl)acetate

• ChemBase ID: 254714
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(Cc2ccccc2)CCC(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H23NO2/c1-2-19-16(18)12-14-8-10-17(11-9-14)13-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3
• InChIKey: OZHPKNRLWYTYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-benzylpiperidin-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-benzylpiperidin-4-yl)acetate
• Synonyms: ethyl (1-benzylpiperidin-4-yl)acetate

Database IDs

• MDL Number: MFCD00086967
• PubChem SID: 164310624
• PubChem CID: 10400444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5389981
• LogD (pH = 7.4): 1.0377916
• Log P: 2.6790566
• Molar Refractivity: 77.0754 cm^3
• Polarizability: 30.309584 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 259°C
• Hydrophobicity(logP): 3.176

Product Information

• Purity: 95%